GENERAL INFO

Title: 000008833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -620.085208121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7517 1.3985 -2.1722 2.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1435 -84.8134 -92.1426 -2.3465 -5.5488 3.8118

JOB |

Energies

Energy Value Units
SCF Done: -620.085216316 Eh
Zero-point correction 0.315213 Eh
Thermal correction to Energy 0.333221 Eh
Thermal correction to Enthalpy 0.334165 Eh
Thermal correction to Gibbs Free Energy 0.265992 Eh
Sum of electronic and zero-point Energies -619.770004 Eh
Sum of electronic and thermal Energies -619.751996 Eh
Sum of electronic and thermal Enthalpies -619.751051 Eh
Sum of electronic and thermal Free Energies -619.819224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7625 1.3680 2.1878 2.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0335 -84.8523 -92.3140 2.4475 -5.5679 -3.7126

Report data Creative Commons License
This HTML file Creative Commons License